New ILP paramters

doc/txt/pair_ilp_graphene_hbn.txt

@@ -72,15 +72,15 @@ a screened Coulomb interaction "coul/shield"_pair_coul_shield.html. Therefore,
 to simulated the properties of h-BN correctly, this potential must be used in
 combination with the pair style "coul/shield"_pair_coul_shield.html.
 
-NOTE: Two new sets of parameters of ILP for two-dimensional hexagonal
+NOTE: Four new sets of parameters of ILP for 2D layered Materials with bilayer and 
-Materials are presented in "(Ouyang)"_#Ouyang.  These parameters provide
+bulk configurations are presented in "(Ouyang1)"_#Ouyang1 and "(Ouyang2)"_#Ouyang2, respectively.
-a good description in both short- and long-range interaction regimes.
+These parameters provide a good description in both short- and long-range interaction regimes.
 While the old ILP parameters published in "(Leven2)"_#Leven2 and
 "(Maaravi)"_#Maaravi2 are only suitable for long-range interaction
 regime. This feature is essential for simulations in high pressure
 regime (i.e., the interlayer distance is smaller than the equilibrium
 distance). The benchmark tests and comparison of these parameters can
-be found in "(Ouyang)"_#Ouyang.
+be found in "(Ouyang1)"_#Ouyang1 and "(Ouyang2)"_#Ouyang2.
 
 This potential must be used in combination with hybrid/overlay.
 Other interactions can be set to zero using pair_style {none}.
@@ -155,5 +155,8 @@ units, if your simulation does not use {metal} units.
 :link(Kolmogorov2)
 [(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005).
 
-:link(Ouyang)
+:link(Ouyang1)
-[(Ouyang)] W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Lett. 18, 6009-6016 (2018).
+[(Ouyang1)] W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Lett. 18, 6009-6016 (2018).
+
+:link(Ouyang2)
+[(Ouyang2)] W. Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020).

doc/txt/pair_kolmogorov_crespi_full.txt

@@ -61,7 +61,7 @@ list for calculating the normals for each atom pair.
 
 NOTE: Two new sets of parameters of KC potential for hydrocarbons, CH.KC
 (without the taper function) and CH_taper.KC (with the taper function)
-are presented in "(Ouyang)"_#Ouyang1.  The energy for the KC potential
+are presented in "(Ouyang)"_#Ouyang3.  The energy for the KC potential
 with the taper function goes continuously to zero at the cutoff.  The
 parameters in both CH.KC and CH_taper.KC provide a good description in
 both short- and long-range interaction regimes. While the original
@@ -69,7 +69,7 @@ parameters (CC.KC) published in "(Kolmogorov)"_#Kolmogorov1 are only
 suitable for long-range interaction regime.  This feature is essential
 for simulations in high pressure regime (i.e., the interlayer distance
 is smaller than the equilibrium distance).  The benchmark tests and
-comparison of these parameters can be found in "(Ouyang)"_#Ouyang1.
+comparison of these parameters can be found in "(Ouyang1)"_#Ouyang3" and (Ouyang2)"_#Ouyang4.
 
 This potential must be used in combination with hybrid/overlay.
 Other interactions can be set to zero using pair_style {none}.
@@ -134,5 +134,8 @@ units.
 :link(Kolmogorov1)
 [(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005)
 
-:link(Ouyang1)
+:link(Ouyang3)
-[(Ouyang)] W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Lett. 18, 6009-6016 (2018).
+[(Ouyang1)] W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Lett. 18, 6009-6016 (2018).
+
+:link(Ouyang4)
+[(Ouyang2)] W. Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020).

potentials/BNCH-old.ILP

@@ -1,5 +1,5 @@
-# Interlayer Potential for graphitic and boron nitride systems
+# Interlayer Potential (ILP) for bilayer graphene/graphene, graphene/hBN and hBN/hBN junctions
-#
+# The parameters below are fitted against the HSE + MBD DFT referece data from 3.1 A to 15 A.
 # Cite J. Chem.Theory Comput. 2016, 12, 2896-905 and J. Phys. Chem. C 2017, 121, 22826-22835. 
 
 #     beta  alpha  delta  epsilon   C      d      sR      reff     C6            S            rcut

potentials/BNCH.ILP

@@ -1,5 +1,5 @@
-# Interlayer Potential (ILP) for graphene/graphene, graphene/hBN and hBN/hBN junctions
+# Interlayer Potential (ILP) for bilayer graphene/graphene, graphene/hBN and hBN/hBN junctions
-#
+# The parameters below are fitted against the HSE + MBD DFT referece data from 2.5 A to 15 A.
 # Cite as W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Letters 18, 6009-6016 (2018).
 #
 # ----------------- Repulsion Potential ------------------++++++++++++++ Vdw Potential ++++++++++++++++************  

potentials/BNC_MBD_bulk.ILP

@@ -0,0 +1,16 @@
+# Interlayer Potential (ILP) for graphite, bulk-hBN and their heterojunctions
+# The parameters below are fitted against the HSE + MBD DFT referece data from 2 A to 10 A.
+# Cite as W. Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020).
+#
+# ------------------------------ Repulsion Potential --------------------++++++++++++++ Vdw Potential ++++++++++++++++************  
+#   MBD-HSE         beta(A)    alpha    delta(A)  epsilon(meV)  C(meV)        d         sR      reff(A)   C6(meV*A^6)    S    rcut
+C C  3.1894274136  8.2113165501  1.2600313066   0.0106237125  38.9820878926  10.9736146687  0.7869029010  3.4578620004  25249.6185284695     1.0000  2.0
+B B  3.2146562020  7.1651845022  1.7458546494  11.0735774589  15.4819142891  15.4815063183  0.8550308760  3.4423900567  49498.4383474008     1.0000  2.0
+N N  3.3006476373  6.9225730132  1.4844871606   7.9907993147  46.6114968784  16.9081462104  0.7584806746  3.3265576243  14810.6448568309     1.0000  2.0
+B N  3.1708595336  8.5168240743  2.8657479230   5.4561495348   2.5548134497  13.5321053144  0.8863432069  3.4553049811  24670.8164462408     1.0000  2.0
+C B  3.1007371653  5.1145801996  3.8386588076  18.2345048230   1.1901887968  10.2155326647  0.7686152602  3.5030009241  39262.8518949659     1.0000  2.0
+C N  3.3172548125 10.3496923621  1.3792655319  16.3162761182  19.5690538017  15.7748377566  0.5645056777  3.2659337344  19963.0795570299     1.0000  2.0
+# Symmetric part
+B C  3.1007371653  5.1145801996  3.8386588076  18.2345048230   1.1901887968  10.2155326647  0.7686152602  3.5030009241  39262.8518949659     1.0000  2.0
+N C  3.3172548125 10.3496923621  1.3792655319  16.3162761182  19.5690538017  15.7748377566  0.5645056777  3.2659337344  19963.0795570299     1.0000  2.0
+N B  3.1708595336  8.5168240743  2.8657479230   5.4561495348   2.5548134497  13.5321053144  0.8863432069  3.4553049811  24670.8164462408     1.0000  2.0

potentials/BNC_TS_bulk.ILP

@@ -0,0 +1,16 @@
+# Interlayer Potential (ILP) for graphite, bulk-hBN and their heterojunctions
+# The parameters below are fitted against the HSE + TS DFT referece data from 2 A to 10 A.
+# Cite as W. Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020).
+#
+# ------------------------------ Repulsion Potential ------------------++++++++++++++ Vdw Potential ++++++++++++++++************
+#   TS-HSE         beta(A)    alpha    delta(A)  epsilon(meV)  C(meV)        d         sR      reff(A)   C6(meV*A^6)    S    rcut
+C C  3.1911991861  8.8422960372  1.1312263335   0.0863236828  33.4354373112  10.0195636456  0.9251350921  3.4842048950  32402.5447674022     1.0000  2.0
+B B  3.5386170858  5.1268088040  2.2006291426  12.8752511690  27.5894275824  13.3599605541  0.8414408912  3.6431051884  99513.2942026427     1.0000  2.0
+N N  3.5915052274  3.2218485106  1.4354352315   6.6765695916  73.1025964821  13.0709665964  0.7465905646  3.3082847788  74823.5568235260     1.0000  2.0
+B N  3.9928670174  7.8553264966  2.5853334572   4.5784769626   2.3283590129  16.2664653527  0.8669270315  3.9824166141  84699.9699356515     1.0000  2.0
+C B  3.0183281153  9.8126192181  3.6974442648  22.1591263112   0.8264956969  11.1782507988  0.9510337752  3.8465295183  40165.3497011995     1.0000  2.0
+C N  3.4895869665 10.1614317973  1.1614801250   4.2614500372  11.1810783861  11.0390855050  0.9257256781  3.2512446017  29066.8955087607     1.0000  2.0
+# Symmetric part
+B C  3.0183281153  9.8126192181  3.6974442648  22.1591263112   0.8264956969  11.1782507988  0.9510337752  3.8465295183  40165.3497011995     1.0000  2.0
+N C  3.4895869665 10.1614317973  1.1614801250   4.2614500372  11.1810783861  11.0390855050  0.9257256781  3.2512446017  29066.8955087607     1.0000  2.0
+N B  3.9928670174  7.8553264966  2.5853334572   4.5784769626   2.3283590129  16.2664653527  0.8669270315  3.9824166141  84699.9699356515     1.0000  2.0

src/USER-MISC/pair_ilp_graphene_hbn.cpp

@@ -576,9 +576,6 @@ void PairILPGrapheneHBN::calc_FRep(int eflag, int /* vflag */)
   // loop over neighbors of owned atoms
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
-    if (ILP_numneigh[i] == -1) {
-      continue;
-    }
     xtmp = x[i][0];
     ytmp = x[i][1];
     ztmp = x[i][2];
@@ -589,9 +586,6 @@ void PairILPGrapheneHBN::calc_FRep(int eflag, int /* vflag */)
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
       j &= NEIGHMASK;
-      if (ILP_numneigh[j] == -1) {
-        continue;
-      }
       jtype = type[j];
 
       delx = xtmp - x[j][0];
@@ -741,17 +735,8 @@ void PairILPGrapheneHBN::ILP_neigh()
     } // loop over jj
 
     ILP_firstneigh[i] = neighptr;
-    if (n == 3) {
     ILP_numneigh[i] = n;
-    }
+    if (n > 3) error->one(FLERR,"There are too many neighbors for some atoms, please check your configuration");
-    else if (n < 3) {
-      if (i < inum) {
-        ILP_numneigh[i] = n;
-      } else {
-        ILP_numneigh[i] = -1;
-      }
-    }
-    else if (n > 3) error->one(FLERR,"There are too many neighbors for some atoms, please check your configuration");
 
     ipage->vgot(n);
     if (ipage->status())
@@ -814,9 +799,6 @@ void PairILPGrapheneHBN::calc_normal()
       }
     }
 
-    if (ILP_numneigh[i] == -1) {
-      continue;
-    }
     xtp = x[i][0];
     ytp = x[i][1];
     ztp = x[i][2];

src/USER-MISC/pair_kolmogorov_crespi_full.cpp

@@ -576,9 +576,6 @@ void PairKolmogorovCrespiFull::calc_FRep(int eflag, int /* vflag */)
   // loop over neighbors of owned atoms
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
-    if (KC_numneigh[i] == -1) {
-      continue;
-    }
     xtmp = x[i][0];
     ytmp = x[i][1];
     ztmp = x[i][2];
@@ -589,9 +586,6 @@ void PairKolmogorovCrespiFull::calc_FRep(int eflag, int /* vflag */)
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
       j &= NEIGHMASK;
-      if (KC_numneigh[j] == -1) {
-        continue;
-      }
       jtype = type[j];
 
       delx = xtmp - x[j][0];
@@ -746,17 +740,8 @@ void PairKolmogorovCrespiFull::KC_neigh()
     }
 
     KC_firstneigh[i] = neighptr;
-    if (n == 3) {
     KC_numneigh[i] = n;
-    }
+    if (n > 3) error->one(FLERR,"There are too many neighbors for some atoms, please check your configuration");
-    else if (n < 3) {
-      if (i < inum) {
-        KC_numneigh[i] = n;
-      } else {
-        KC_numneigh[i] = -1;
-      }
-    }
-    else if (n > 3) error->one(FLERR,"There are too many neighbors for some atoms, please check your configuration");
 
     ipage->vgot(n);
     if (ipage->status())
@@ -819,9 +804,6 @@ void PairKolmogorovCrespiFull::calc_normal()
       }
     }
 
-    if (KC_numneigh[i] == -1) {
-      continue;
-    }
     xtp = x[i][0];
     ytp = x[i][1];
     ztp = x[i][2];